Subjects: Nuclear Science and Technology >> Particle Accelerator submitted time 2023-06-18 Cooperative journals: 《Nuclear Science and Techniques》
Abstract: Terahertz vibrational spectroscopy has recently been demonstrated as a novel noninvasive technique for the characterization of biological molecules. But the interpretation of the experimentally measured terahertz absorption bands requires robust computational method. In this paper, we present a statistical method for predicting the absorption peak positions of a macromolecule in the terahertz region. The essence of this method is to calculate the absorption spectra of a biological molecule based on multiple short scale molecular dynamics trajectories instead of using a long time scale trajectory. The method was employed to calculate the absorption peak positions of the protein, thioredoxin from Escherichia coli (E.coli), in the range of 10–25 cm–1 to verify the reliability of this statistical method. The predicted absorption peak positions of thioredoxin show good correlation with measured results demonstrating that the proposed method is effective in terahertz absorption spectra modeling. Such approach can be applied to predict characteristic spectral features of biomolecules in the terahertz region.
Subjects: Physics >> General Physics: Statistical and Quantum Mechanics, Quantum Information, etc. submitted time 2017-05-02
Abstract: Molecular dynamics simulation was performed to investigate the effect of thickness on the properties and structure of ultrathin tetrahedral amorphous carbon films [ta-C]. The present simulation showed that both the density and residual compressive stress
Peer Review Status:Awaiting Review
Subjects: Physics >> General Physics: Statistical and Quantum Mechanics, Quantum Information, etc. submitted time 2017-05-02
Abstract: Amorphous carbon films [a-C] codoped by two metal elements exhibit the desirable combination of tribological and mechanical properties for widely potential applications, but are also prone to catastrophic failure due to the inevitable residual compressive
Peer Review Status:Awaiting Review
Subjects: Physics >> General Physics: Statistical and Quantum Mechanics, Quantum Information, etc. submitted time 2017-05-02
Abstract: Nitrogen-doped diamond-like carbon [N-DLC] films were synthesized by glow discharge plasma enhanced chemical vapor deposition [PECVD] using a hybrid ion beam system. The influence of nitrogen incorporation on the microstructure and electrochemical propert
Peer Review Status:Awaiting Review
submitted time 2017-05-02
Abstract: Here, we selected Ti, Cr, and Was the representative metal elements to composite with Al atom in order to generate co-doped amorphous carbon [a-C] films using ab initio calculations. Results show that compared with the pure and mono-doped cases, the Ti/Al
Peer Review Status:Awaiting Review
submitted time 2017-05-02
Abstract: Cu-containing diamond-like carbon [Cu-DLC] films were deposited on Si/glass substrate by a hybrid ion beam deposition system. The Cu concentration [0.1-39.7 at.%] in the film was controlled by varying the sputtering current. The microstructure and composi
Peer Review Status:Awaiting Review
submitted time 2017-05-02
Abstract: V2AlC belongs to a family of ternary nano-laminate alloys known as the MAX phases, which exhibit a unique combination of metallic and ceramic properties. In this work V-Al-C coatings with deposited [V, Al][2]C nano-crystallines and amorphous phase were ma
Peer Review Status:Awaiting Review